Use of contour integral method in molecular orbital theory

被引：11

作者：

Linderberg, Jan ^{[1
]}

机构：

[1] Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 03期

关键词：

D O I：

10.1016/0009-2614(70)80023-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Caulsan's contour integration method has been implemented in matrix form. It is found to be effective for the calculation of the charge and bond order matrix and total energies. Orbital energies may also be determined.

引用

页码：134 / 136

页数：3

共 5 条

[1] CHIRGWIN BH, 1950, P ROY SOC LOND A MAT, V201, P197
[2] Coulson CA, 1940, P CAMB PHILOS SOC, V36, P201
[3] THE CALCULATION OF RESONANCE AND LOCALISATION ENERGIES IN AROMATIC MOLECULES
COULSON, CA
[J]. JOURNAL OF THE CHEMICAL SOCIETY, 1954, (SEP): : 3111 - 3115
[4] THE ELECTRONIC STRUCTURE OF CONJUGATED SYSTEMS .1. GENERAL THEORY
COULSON, CA
LONGUETHIGGINS, HC
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1947, 191 (1024): : 39 - 60
[5] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1.
MULLIKEN, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) : 1833 - 1840

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